3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C24H31NO6 — CID 170880935

About 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880935) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170880935
• Molecular Formula: C24H31NO6
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.22
• IUPAC Name: 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CCc1ccc(OCc2cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc2OC)cc1
• InChI: InChI=1S/C24H31NO6/c1-6-16-7-10-19(11-8-16)30-15-18-13-17(9-12-21(18)29-5)14-20(22(26)27)25-23(28)31-24(2,3)4/h7-13,20H,6,14-15H2,1-5H3,(H,25,28)(H,26,27)
• InChIKey: NDONYEFOZCOSGN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880935) is 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCc1ccc(OCc2cc(CC(NC(=O)OC(C)(C)C)C(=O)O)ccc2OC)cc1.

What is the InChIKey of 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is NDONYEFOZCOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-6-16-7-10-19(11-8-16)30-15-18-13-17(9-12-21(18)29-5)14-20(22(26)27)25-23(28)31-24(2,3)4/h7-13,20H,6,14-15H2,1-5H3,(H,25,28)(H,26,27).

What are the key properties of 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 429.51 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).